CEMHTI - Conditions Extrêmes et Matériaux : Haute Température et Irradiation

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A.Rakhmatullin, I.Polovov, D.Maltsev, M.Allix, V.Volkovich, A.Chukin, M.Boca, C.Bessada
A combined approach for the structural characterization of alkali fluoroscandates: solid state NMR, powder diffraction and DFT calculations
Inorg. Chem. accepted (2018) [view]

The structures of several fluoroscandate compounds are presented here using a characterization approach combining powder diffraction and solid state NMR. The structure of K5Sc3F14 was fully determined from Rietveld refinement performed on powder X-ray diffraction data. Moreover, the local structure of NaScF4, Li3ScF6, KSc2F7 and Na3ScF6 compounds was studied in detail from 19F and 45Sc solid state NMR experiments. The 45Sc chemical shift ranges for six and seven coordinated scandium environments were defined. The 19F chemical shift ranges for bridging and terminal fluorine atoms were also determined. First principles calculations of the 19F and 45Sc NMR parameters were carried out using plane wave basis sets and periodic boundary conditions (CASTEP) and the results were compared with the experimental data. A good agreement between calculated shielding constants and the experimental chemical shifts was obtained. This demonstrates the good potential of computational methods in spectroscopic assignments of solid state 45Sc NMR spectroscopy.